ChemSpider 2D Image | 4-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-7,8-dimethyl-2H-chromen-2-one | C22H23FN2O2

4-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-7,8-dimethyl-2H-chromen-2-one

  • Molecular FormulaC22H23FN2O2
  • Average mass366.429 Da
  • Monoisotopic mass366.174347 Da
  • ChemSpider ID2936260

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2H-1-Benzopyran-2-one, 4-[[4-(4-fluorophenyl)-1-piperazinyl]methyl]-7,8-dimethyl- [ACD/Index Name]
4-{[4-(4-Fluorophenyl)-1-piperazinyl]methyl}-7,8-dimethyl-2H-chromen-2-one [ACD/IUPAC Name]
4-{[4-(4-Fluorophényl)-1-pipérazinyl]méthyl}-7,8-diméthyl-2H-chromén-2-one [French] [ACD/IUPAC Name]
4-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-7,8-dimethyl-2H-chromen-2-one
4-{[4-(4-Fluorphenyl)-1-piperazinyl]methyl}-7,8-dimethyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)-7,8-dimethyl-2H-chromen-2-one
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
4-[4-(4-Fluoro-phenyl)-piperazin-1-ylmethyl]-7,8-dimethyl-chromen-2-one
4-{[4-(4-fluorophenyl)piperazinyl]methyl}-7,8-dimethylchromen-2-one
877786-58-8 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 541.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.9±3.0 kJ/mol
    Flash Point: 281.3±30.1 °C
    Index of Refraction: 1.601
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.72
    ACD/LogD (pH 5.5): 2.54
    ACD/BCF (pH 5.5): 29.07
    ACD/KOC (pH 5.5): 201.75
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 260.82
    ACD/KOC (pH 7.4): 1810.02
    Polar Surface Area: 33 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 298.2±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.14
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.232 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -9.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3639
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4634  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8484  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0802
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9855
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 13.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  21.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.6272 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.809E+004
      Log Koc:  4.833 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.594 (BCF = 392.7)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.147E+008  hours   (8.946E+006 days)
    Half-Life from Model Lake : 2.342E+009  hours   (9.759E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000291        0.776        1000       
   Water     3.87            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.43            3.89e+004    0          
     Persistence Time: 8.12e+003 hr

    Click to predict properties on the Chemicalize site


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